Postdoctoral researcher in AI-driven Molecular Design

** What You Will Do*
* ** Los Alamos National Laboratory (LANL) invites applications for postdoctoral research positions in AI-driven molecular design for f-elements and critical materials. The successful candidate will join a dynamic, multidisciplinary research team working at the intersection of artificial intelligence, computational chemistry, and molecular science to develop novel predictive capabilities for chemical discovery.  This role focuses on integrating cutting-edge AI methods with molecular design workflows to accelerate discovery of functional molecules for high-impact applications in separation, energy, and health.*
* Key responsibilities include:

+ Contribute to research projects that integrate agentic-AI, generative models, and first-principles simulations to explore complex chemical spaces

+ Develop and apply ML algorithms for molecular representation, design, and optimization

+ Implement high-throughput workflows for molecular property prediction and simulation

+  Publish results in high-impact peer-reviewed journals and present at national/international conferences

The ideal candidate will have a strong interdisciplinary background in computational chemistry, machine learning, and molecular design, with demonstrated experience applying AI/ML methods to chemical problems. They should be highly motivated, collaborative, and capable of driving innovative research while effectively communicating results through publications and presentations.

Candidates may also be nominated for a Director's Fellowship and outstanding candidates may be considered for the prestigious Darleane Christian Hoffman, Richard P. Feynman, J. Robert Oppenheimer, or Frederick Reines Fellowships. Applicants with US citizenship will also be considered for the Metropolis Postdoctoral Fellowship in Computational Physics. For these fellowships, the research scope can be broadened to include any topic of mutual interest.

** What You Need*
* ** Minimum

Job Requirements:

*
* +

Experience with AI/ML techniques applied to molecular simulation, design, or predictive modeling

+  Solid understanding of relevant computational methodologies and fundamental chemistry, such as quantum mechanics, statistical mechanics

+ Strong programming skills in python

+ Strong computational background, including programming skills (e.g., Python, machine learning libraries)

+ Demonstrated research excellence, as evidenced by publications and technical achievements

+ Demonstrated ability to communicate both technically and interpersonally both orally and in writing

** Education/

Experience:

*
* Ph.D. in Chemistry, Chemical Physics, Computational Chemistry, Materials Science, Computer Science, or a related field, awarded by the start date.

** Desired

Qualifications:

*
* + Familiarity with large language models (LLMs), generative AI, or foundation models for molecular sciences

+

Experience with quantum chemistry, molecular dynamics, high-performance computing, complex workflow development

+

Experience with developing or maintaining scientific software

** Note to Applicants:*
* + Applicants must apply online and should submit a CV and a cover letter. The cover letter should address the minimum job requirements and desired skills of this position, with specific examples from your academic and research experience.

+ Evaluation of applications will commence immediately and continue until the position is filled.

+ Contract Period: 24 months, extension to 36 months possible upon mutual agreement

*
* Work Location:

** The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.

** Note to Applicants:*
* Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security…